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178eff237b
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Merge pull request #520 from stanmoore1/kokkos_update
Kokkos library update to v2.03.05
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2017-06-15 08:47:09 -06:00 |
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576b7f1d97
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Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
Some extensions/cleanup in USER-MANIFOLD
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2017-06-15 08:46:55 -06:00 |
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86369fec6b
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Merge pull request #517 from akohlmey/select-rigid-reinit-option
Add `reinit` keyword to rigid body fixes
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2017-06-15 08:46:29 -06:00 |
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79341ac5d1
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Merge pull request #516 from akohlmey/check-rigid-overlap
Implement check whether commands or styles try to change cached properties in rigid body integrators
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2017-06-15 08:44:05 -06:00 |
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66945294a9
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Merge pull request #515 from stanmoore1/remove_fences
Remove unnecessary thread fences in Kokkos package
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2017-06-15 08:40:43 -06:00 |
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9a7207e34c
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Merge pull request #511 from akohlmey/add-compute-cnp
Integrate compute cnp/atom contributed by Paulo Branicio (USC)
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2017-06-15 08:38:05 -06:00 |
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d41c617d1d
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Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
add "atomonly" optimized neighbor list build styles to USER-OMP
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2017-06-15 08:24:44 -06:00 |
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1ec9e588ff
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Merge pull request #504 from andeplane/hexorder_fix
Using correct ndegree instead of nnn
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2017-06-15 08:24:25 -06:00 |
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3c7417fb59
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Merge pull request #497 from lammps/add-user-reaxc-omp
Add USER-OMP compatible OpenMP support to USER-REAXC
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2017-06-15 08:24:03 -06:00 |
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34cfc7bd51
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Merge pull request #490 from EmileMaras/NEB-Change
added several features to the NEB
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2017-06-15 08:23:04 -06:00 |
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32b967ed9c
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add rigid body overlap warnings to change_box and delete_atoms
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2017-06-13 16:26:49 -04:00 |
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8f18c284d3
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add crude check to print warning when using compute cnp/atom on multi-type system
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2017-06-10 17:08:07 -04:00 |
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06915162b0
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whitespace cleanup
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2017-06-10 16:56:54 -04:00 |
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a849f35dcd
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adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
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2017-06-10 16:55:42 -04:00 |
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4c69bbcf5c
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apply rigid body check to displace_atoms command
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2017-06-10 11:37:54 -04:00 |
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2f6bbcfbbc
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output detailed multi-thread performance data only with "timer full"
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2017-06-09 15:11:40 -04:00 |
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2686b7f830
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simplify compatibility check for fix reax/c/bonds with pair styles
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2017-06-09 14:39:52 -04:00 |
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d3a863e7af
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when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
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2017-06-09 14:35:12 -04:00 |
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64e8000720
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expand error message requiring a reax/c derived pair style
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2017-06-09 11:42:35 -04:00 |
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c160d0cd5e
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fix reax/c/species/omp doesn't is not needed anymore
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2017-06-09 11:04:11 -04:00 |
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9222278fb5
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match reax/c pair style variants against prefix and not full name
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2017-06-09 11:00:16 -04:00 |
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00ce15d043
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Remove tpls dir
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2017-06-08 10:43:19 -06:00 |
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5c1d17d1c0
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Updating Kokkos lib to v2.03.05
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2017-06-08 10:42:08 -06:00 |
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18dee3f78e
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Added Gaussian bump. Updated e-mail address.
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2017-06-06 16:03:09 -04:00 |
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06c8e95774
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corrected the fix_neb documentation
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2017-06-06 14:20:54 +02:00 |
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46c5cbae8f
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update rigid fix documentation for added reinit keyword
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2017-06-05 18:04:09 -04:00 |
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deff6c666e
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add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small
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2017-06-05 17:31:43 -04:00 |
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3a01836325
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simplify code for rigid body overlap checks
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2017-06-05 16:39:17 -04:00 |
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0034d2db35
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apply the rigid body checks to some more example codes
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2017-06-05 16:30:30 -04:00 |
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ed50bd2254
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Removing unnecessary fences
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2017-06-05 13:54:13 -06:00 |
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90ca0852c7
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use "body" list via Fix::extract() to correctly identify atoms in bodies
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2017-06-05 15:48:23 -04:00 |
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968de8548c
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apply test for overlap with rigid bodies to set and velocity command
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2017-06-05 13:06:53 -04:00 |
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95d6f05a76
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add 3 APIs to Modify for checking if atoms overlap with any rigid fixes
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2017-06-05 12:41:37 -04:00 |
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e03cc99467
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made the command options more lammps standard style
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2017-06-02 23:42:16 +02:00 |
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3025996407
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Merge branch 'master' into add-user-reaxc-omp
This updates the code base with several required updates from master
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2017-05-31 12:53:38 -04:00 |
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d2b6559039
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Fixing issue in fix_qeq_reax
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2017-05-31 10:52:03 -06:00 |
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2b3c124e61
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add example input for compute cnp/atom
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2017-05-31 00:43:53 -04:00 |
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85e917ae52
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integrate compute cnp/atom contributed by Paulo Branicio (USC)
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2017-05-31 00:38:44 -04:00 |
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75b567a457
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add "atomonly" optimized neighbor list build styles to USER-OMP
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2017-05-30 16:50:38 -04:00 |
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286d4f2743
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Merge pull request #506 from lammps/snap
SNAP changes by Aidan
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2017-05-30 13:32:00 -06:00 |
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952b18fc02
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Merge pull request #494 from rbberger/small_updates
Collection of minor updates
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2017-05-30 10:51:24 -06:00 |
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816fa93429
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Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix
Fix bug where fix/compute style names were not correctly set with suffixes
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2017-05-30 10:49:27 -06:00 |
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f4f975edd6
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Merge pull request #495 from akohlmey/doc-fixes
Collected small updates and bugfixes
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2017-05-30 10:48:57 -06:00 |
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cff4e4a837
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Merge pull request #468 from andeplane/gcmc_fix_nlocal
Using correct value for atom->nlocal in translate/rotate in fix_gcmc.cpp
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2017-05-30 10:45:39 -06:00 |
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32db4660bd
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Merge pull request #460 from andeplane/gcmc_fix
Setting molecule COM to 0 after moving atoms
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2017-05-30 10:45:23 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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412cb8f089
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avoid hang in fix reax/c/species when multiple atoms have the exact same x-coordinate
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2017-05-30 08:15:55 -04:00 |
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092806ad4f
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no need for special whitespace handling in library interface
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2017-05-30 07:55:48 -04:00 |
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4ae314731d
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must not use strtok() in library function as it is not re-entrant and may be used inside LAMMPS commands
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2017-05-30 07:42:10 -04:00 |
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4b8d2e829c
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triclinic member variable is referenced in destructor and thus must be initialized in constructor
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2017-05-30 07:41:01 -04:00 |
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